MMsINC Database Search


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MMsINC code: MMs01030013

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O(C(=O)c1ccc(NC2=Nc3c(-n4c2nnc4)cccc3)cc1)CCC

InChI:

InChI=1/C19H17N5O2/c1-2-11-26-19(25)13-7-9-14(10-8-13)21-17-18-23-20-12-24(18)16-6-4-3-5-15(16)22-17/h3-10,12H,2,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6633 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.6869	SlogP: 3.3379	Reactive groups: 0

Topological Properties
Globularity: 0.0212288	Sterimol/B1: 2.76407	Sterimol/B2: 3.25914	Sterimol/B3: 4.22303
Sterimol/B4: 6.89334	Sterimol/L: 18.2748

Surface and Volume Properties
Accessible surface: 609.592	Positive charged surface: 373.564	Negative charged surface: 236.027	Volume: 327.125
Hydrophobic surface: 475.305	Hydrophilic surface: 134.287

Pharmacophoric Properties
Hydrogen bond donors: 1	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.