MMsINC Database Search


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MMsINC code: MMs02816376

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

OC1C(O)C(n2c3ncnc(N)c3nc2)CC1=C

InChI:

InChI=1/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-4,6,8-9,17-18H,1-2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4226 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -1.52959	SlogP: -0.2732	Reactive groups: 0

Topological Properties
Globularity: 0.121754	Sterimol/B1: 2.55899	Sterimol/B2: 2.63626	Sterimol/B3: 4.56419
Sterimol/B4: 5.32251	Sterimol/L: 12.8942

Surface and Volume Properties
Accessible surface: 439.15	Positive charged surface: 312.393	Negative charged surface: 126.756	Volume: 221.5
Hydrophobic surface: 158.003	Hydrophilic surface: 281.147

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.