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MMsINC code: MMs02266448

Type: Neutral
Formula: C₁₃H₁₆N₄O₂

SMILES:

O1CCN(CC1)CCN1C=Nc2ncccc2C1=O

InChI:

InChI=1/C13H16N4O2/c18-13-11-2-1-3-14-12(11)15-10-17(13)5-4-16-6-8-19-9-7-16/h1-3,10H,4-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6995 kcal/mol

Physical Properties
Molecular Weight: 260.297 g/mol	logS: -1.22423	SlogP: 0.5294	Reactive groups: 0

Topological Properties
Globularity: 0.0505888	Sterimol/B1: 2.70004	Sterimol/B2: 3.07381	Sterimol/B3: 3.45256
Sterimol/B4: 4.89826	Sterimol/L: 15.4563

Surface and Volume Properties
Accessible surface: 477.412	Positive charged surface: 372.353	Negative charged surface: 105.059	Volume: 246.75
Hydrophobic surface: 366.349	Hydrophilic surface: 111.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs02266449
NCID-ZINC01617224