MMsINC Database Search


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MMsINC code: MMs00089000

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

OC1CN(c2n(c3c(n2)N(C)C(=O)NC3=O)C1)c1cc(ccc1)C

InChI:

InChI=1/C16H17N5O3/c1-9-4-3-5-10(6-9)20-7-11(22)8-21-12-13(17-15(20)21)19(2)16(24)18-14(12)23/h3-6,11,22H,7-8H2,1-2H3,(H,18,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1969 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.56755	SlogP: 1.27012	Reactive groups: 0

Topological Properties
Globularity: 0.026164	Sterimol/B1: 2.73328	Sterimol/B2: 3.20329	Sterimol/B3: 4.50655
Sterimol/B4: 6.70384	Sterimol/L: 14.9615

Surface and Volume Properties
Accessible surface: 530.225	Positive charged surface: 359.725	Negative charged surface: 170.501	Volume: 294.25
Hydrophobic surface: 336.924	Hydrophilic surface: 193.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.