MMsINC Database Search


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MMsINC code: MMs03413686

Type: Neutral
Formula: C₁₂H₁₅N₅O

SMILES:

O1C(C=CCC1n1c2ncnc(N)c2nc1)CC

InChI:

InChI=1/C12H15N5O/c1-2-8-4-3-5-9(18-8)17-7-16-10-11(13)14-6-15-12(10)17/h3-4,6-9H,2,5H2,1H3,(H2,13,14,15)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6959 kcal/mol

Physical Properties
Molecular Weight: 245.286 g/mol	logS: -2.48702	SlogP: 1.7577	Reactive groups: 0

Topological Properties
Globularity: 0.080411	Sterimol/B1: 2.1564	Sterimol/B2: 2.75746	Sterimol/B3: 4.0474
Sterimol/B4: 6.79276	Sterimol/L: 13.8652

Surface and Volume Properties
Accessible surface: 464.611	Positive charged surface: 354.289	Negative charged surface: 110.322	Volume: 235.125
Hydrophobic surface: 255.005	Hydrophilic surface: 209.606

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

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.