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MMsINC code: MMs02110379

Type: Neutral
Formula: C₁₄H₁₆N₆O₂

SMILES:

OC(=O)c1cnc2n(ncc2c1NCCCn1ccnc1)C

InChI:

InChI=1/C14H16N6O2/c1-19-13-10(8-18-19)12(11(7-17-13)14(21)22)16-3-2-5-20-6-4-15-9-20/h4,6-9H,2-3,5H2,1H3,(H,16,17)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.166 kcal/mol

Physical Properties
Molecular Weight: 300.322 g/mol	logS: -1.80073	SlogP: 1.9908	Reactive groups: 0

Topological Properties
Globularity: 0.0338952	Sterimol/B1: 2.69822	Sterimol/B2: 2.70485	Sterimol/B3: 3.45123
Sterimol/B4: 7.98385	Sterimol/L: 16.7341

Surface and Volume Properties
Accessible surface: 540.67	Positive charged surface: 430.319	Negative charged surface: 106.517	Volume: 278.75
Hydrophobic surface: 373.838	Hydrophilic surface: 166.832

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02110380
KEYORGANICS-ZINC02510552