MMsINC Database Search


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MMsINC code: MMs00062644

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C)N1CCCCC1)C

InChI:

InChI=1/C12H17N5O2/c1-15-8-9(16(2)12(19)14-10(8)18)13-11(15)17-6-4-3-5-7-17/h3-7H2,1-2H3,(H,14,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.045 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -2.07762	SlogP: 1.0692	Reactive groups: 0

Topological Properties
Globularity: 0.0496121	Sterimol/B1: 2.13612	Sterimol/B2: 2.75769	Sterimol/B3: 3.47893
Sterimol/B4: 7.1224	Sterimol/L: 13.8643

Surface and Volume Properties
Accessible surface: 461.577	Positive charged surface: 369.957	Negative charged surface: 91.6201	Volume: 243.125
Hydrophobic surface: 312.872	Hydrophilic surface: 148.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.