MMsINC Database Search


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MMsINC code: MMs02281684

Type: Neutral
Formula: C₁₁H₁₆N₅O₃P

SMILES:

P(O)(O)(=O)CC1CC(n2c3ncnc(N)c3nc2)CC1

InChI:

InChI=1/C11H16N5O3P/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-20(17,18)19/h5-8H,1-4H2,(H2,12,13,14)(H2,17,18,19)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.29151 kcal/mol

Physical Properties
Molecular Weight: 297.255 g/mol	logS: -1.55905	SlogP: -0.0473	Reactive groups: 0

Topological Properties
Globularity: 0.0729664	Sterimol/B1: 2.49386	Sterimol/B2: 3.07972	Sterimol/B3: 4.04399
Sterimol/B4: 5.53585	Sterimol/L: 16.1889

Surface and Volume Properties
Accessible surface: 500.549	Positive charged surface: 355.348	Negative charged surface: 145.2	Volume: 252.5
Hydrophobic surface: 212.581	Hydrophilic surface: 287.968

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.