MMsINC Database Search


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MMsINC code: MMs02455731

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

O=C1N=C(NC(C)=C1C)Nc1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C15H17N5O/c1-7-5-11-12(6-8(7)2)18-15(17-11)20-14-16-10(4)9(3)13(21)19-14/h5-6H,1-4H3,(H3,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1562 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -4.62407	SlogP: 2.37134	Reactive groups: 0

Topological Properties
Globularity: 0.00850252	Sterimol/B1: 2.3502	Sterimol/B2: 2.38103	Sterimol/B3: 2.51199
Sterimol/B4: 5.98014	Sterimol/L: 16.0496

Surface and Volume Properties
Accessible surface: 519.386	Positive charged surface: 316.05	Negative charged surface: 203.336	Volume: 271.75
Hydrophobic surface: 375.667	Hydrophilic surface: 143.719

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.