MMsINC Database Search


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MMsINC code: MMs00102872

Type: Neutral
Formula: C₁₀H₁₅N₅O₂

SMILES:

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

InChI:

InChI=1/C10H15N5O2/c1-4-5(2)15-6-7(12-9(15)11)14(3)10(17)13-8(6)16/h5H,4H2,1-3H3,(H2,11,12)(H,13,16,17)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.4212 kcal/mol

Physical Properties
Molecular Weight: 237.263 g/mol	logS: -1.97313	SlogP: 0.8314	Reactive groups: 0

Topological Properties
Globularity: 0.0937924	Sterimol/B1: 2.47532	Sterimol/B2: 3.66346	Sterimol/B3: 4.75752
Sterimol/B4: 5.54269	Sterimol/L: 12.6455

Surface and Volume Properties
Accessible surface: 429.565	Positive charged surface: 302.538	Negative charged surface: 127.026	Volume: 216.625
Hydrophobic surface: 193.442	Hydrophilic surface: 236.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.